Chinese Journal of Magnetic Resonance ›› 2004, Vol. 21 ›› Issue (2): 191-198.

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THEORETICAL STUDY ON NUCLEAR SPIN SPIN COUPLING CONSTANTS OF C-F BONDS

 LIAO Xian-Wei1*, ZHAO Ying1, WANG Ying1, WU Xue-Mei1, DING Fu-Jiang1, FAN Zhi-Jin2   

  1. 1.College of Chemistry, Sichuan Normal University, Chengdu 610066, China;
    2.State Key Laboratory of  Elemental Organic Chemistry, Nankai University, Tianj in 300071, China
  • Received:2003-11-08 Revised:2004-01-05 Online:2004-06-05 Published:2004-06-05
  • Supported by:

    国家自然科学基金重点项目(20134020)资助,南开大学元素有机化学国家重点科研项目资助.

Abstract:

The B3LYP method of DFT with a 6-31G** basis set was used to calc ulate nuclear spin-spin coupling constants of C-F bonds. Forty compounds were chos en, and divided into four groups (10, 20, 30 and 40). A general equation is fitted for each group. Four compounds were chosen to test the equations. The experiment al results are basically consistent with the experimental values.

Key words: C-F bond, nuclear spin-spin coupling constant, B3LYP, DFT

CLC Number: